2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid

C8H13NO5 — CID 62232475

IUPAC2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO5/c1-4(2)7(8(13)14)9-5(10)3-6(11)12/h4,7H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeySZIBVUSZNDQLQY-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.31
Rot. Bonds5

About 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid

2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid (PubChem CID 62232475) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
PubChem CID62232475
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO5/c1-4(2)7(8(13)14)9-5(10)3-6(11)12/h4,7H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeySZIBVUSZNDQLQY-UHFFFAOYSA-N
XLogP-0.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid
CID 102019018
(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid
CID 18639227
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
3-methyl-2-[(2-propan-2-yloxyacetyl)amino]butanoic acid
CID 20799020
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid (CID 62232475) is 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid?
The InChIKey is SZIBVUSZNDQLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-4(2)7(8(13)14)9-5(10)3-6(11)12/h4,7H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid?
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid has a molecular weight of 203.19 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 62232475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).